Improved estimation of ligand-macromolecule binding affinities by linear response approach using a combination of multi-mode MD simulation and QM/MM methods. - Akash Khandelwal; Stefan Balaz (J. Comput. Aided Mol. Des., 2007)

Exhaustive Verification of Weak Reconstruction For Self Complementary Graphs - S. K. Gupta 001; Sahil Singla 001; Akash Khandelwal; Apurv Tiwari; Srilekha (CoRR, 2010)

Rigorous Treatment of Multispecies Multimode Ligand-Receptor Interactions in 3D-QSAR: CoMFA Analysis of Thyroxine Analogs Binding to Transthyretin. - Senthil Natesan; Tiansheng Wang; Viera Lukacova; Vladimir Bartus; Akash Khandelwal; Stefan Balaz (J. Chem. Inf. Model., 2011)

Reconstruction Conjecture for Graphs Isomorphic to Cube of a Tree - S. K. Gupta 001; Akash Khandelwal (CoRR, 2012)